GENERAL INFO

Title: 000138521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -512.501828279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0685 0.9857 0.0000 3.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3286 -82.3242 -90.3107 6.6547 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -512.501815230 Eh
Zero-point correction 0.166579 Eh
Thermal correction to Energy 0.177740 Eh
Thermal correction to Enthalpy 0.178685 Eh
Thermal correction to Gibbs Free Energy 0.128624 Eh
Sum of electronic and zero-point Energies -512.335237 Eh
Sum of electronic and thermal Energies -512.324075 Eh
Sum of electronic and thermal Enthalpies -512.323131 Eh
Sum of electronic and thermal Free Energies -512.373191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9608 -1.2731 0.0000 3.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6384 -69.8929 -90.3099 -8.6210 0.0001 -0.0001

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